5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C23H18ClN3O3S — CID 91033080

IUPAC5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCn1cc(C(=O)c2ccccc2)cc1Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C23H18ClN3O3S/c1-26-13-15(20(28)14-5-3-2-4-6-14)11-18(26)12-19-21(29)25-23(31)27(22(19)30)17-9-7-16(24)8-10-17/h2-11,13,30H,12H2,1H3,(H,25,29,31)
InChIKeyVXSQNQUZIYUFBD-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.41
Rot. Bonds5

About 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 91033080) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID91033080
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCn1cc(C(=O)c2ccccc2)cc1Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C23H18ClN3O3S/c1-26-13-15(20(28)14-5-3-2-4-6-14)11-18(26)12-19-21(29)25-23(31)27(22(19)30)17-9-7-16(24)8-10-17/h2-11,13,30H,12H2,1H3,(H,25,29,31)
InChIKeyVXSQNQUZIYUFBD-UHFFFAOYSA-N
XLogP4.41
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
CID 91387205
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CID 91416930
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063
4-[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]but-3-enoic acid
CID 90793639
tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 91194881
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one
CID 90833331
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
CID 90817823
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 885501
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 91033080) is 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is Cn1cc(C(=O)c2ccccc2)cc1Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VXSQNQUZIYUFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-26-13-15(20(28)14-5-3-2-4-6-14)11-18(26)12-19-21(29)25-23(31)27(22(19)30)17-9-7-16(24)8-10-17/h2-11,13,30H,12H2,1H3,(H,25,29,31).
What are the key properties of 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 451.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91033080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).